On Wed, Jul 30, 2003, Susanna Monti wrote:
> After an equilibration run at 305 K I attempted to start the production
> run but
> I got this error message:
>
> EWALD BOMB in subroutine ewald_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander.
Be sure you have applied bugfix.38 from the Amber web site.
> cut = 12.0, ntp=1, taup=0.01, ntr=1,
This value of taup is way too small. Only bad things can happen when you
change the size of the box so quickly. Use a value of at least 0.1,
prefereably larger.
...good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Jul 30 2003 - 17:53:02 PDT